1-(4-phenyl-1H-imidazole-5-carbonyl)azepan-4-amine

• ChemBase ID: 693731
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1(C(=O)N2CCC(N)CCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H20N4O/c17-13-7-4-9-20(10-8-13)16(21)15-14(18-11-19-15)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10,17H2,(H,18,19)
• InChIKey: PYFCZYHJBQJMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenyl-1H-imidazole-5-carbonyl)azepan-4-amine
• IUPAC Traditional name: 1-(5-phenyl-3H-imidazole-4-carbonyl)azepan-4-amine
• Synonyms: 1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-4-azepanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.44
• LOG S: -2.5
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 82.5527 cm^3
• Polarizability: 32.794018 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.379454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2079244
• LogD (pH = 7.4): -1.6423644
• Log P: 0.31813177